1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione

C9H13NO3S — CID 106305055

IUPAC1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCSCCCO
InChIInChI=1S/C9H13NO3S/c11-5-1-6-14-7-4-10-8(12)2-3-9(10)13/h2-3,11H,1,4-7H2
InChIKeyLUHONXADTGFISX-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.03
Rot. Bonds6

About 1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione

1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione (PubChem CID 106305055) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione
PubChem CID106305055
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCSCCCO
InChIInChI=1S/C9H13NO3S/c11-5-1-6-14-7-4-10-8(12)2-3-9(10)13/h2-3,11H,1,4-7H2
InChIKeyLUHONXADTGFISX-UHFFFAOYSA-N
XLogP0.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione (CID 106305055) is 1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCSCCCO.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione?
The InChIKey is LUHONXADTGFISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-5-1-6-14-7-4-10-8(12)2-3-9(10)13/h2-3,11H,1,4-7H2.
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione?
1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione has a molecular weight of 215.27 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 106305055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).